[3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate

C6H12N2O2S — CID 131227978

IUPAC[3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1(CO)COC1
InChIInChI=1S/C6H12N2O2S/c7-5(8)11-4-6(1-9)2-10-3-6/h9H,1-4H2,(H3,7,8)
InChIKeyRRTPSWWEMBKFJF-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.38
Rot. Bonds3

About [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate

[3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate (PubChem CID 131227978) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate
PubChem CID131227978
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name[3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1(CO)COC1
InChIInChI=1S/C6H12N2O2S/c7-5(8)11-4-6(1-9)2-10-3-6/h9H,1-4H2,(H3,7,8)
InChIKeyRRTPSWWEMBKFJF-UHFFFAOYSA-N
XLogP-0.38
TPSA79.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate?
The IUPAC name of [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate (CID 131227978) is [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate.
What is the SMILES notation for [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate?
The canonical SMILES for [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate is [H]/N=C(\N)SCC1(CO)COC1.
What is the InChIKey of [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate?
The InChIKey is RRTPSWWEMBKFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c7-5(8)11-4-6(1-9)2-10-3-6/h9H,1-4H2,(H3,7,8).
What are the key properties of [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate?
[3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate has a molecular weight of 176.24 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)oxetan-3-yl]methyl carbamimidothioate is sourced from PubChem (CID 131227978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).